3-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C23H20N2O6S2 — CID 126102224

IUPAC3-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)/C(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)SC2=S)c1
InChIInChI=1S/C23H20N2O6S2/c26-20(24-8-10-30-11-9-24)14-31-18-6-4-15(5-7-18)12-19-21(27)25(23(32)33-19)17-3-1-2-16(13-17)22(28)29/h1-7,12-13H,8-11,14H2,(H,28,29)/b19-12+
InChIKeyDVEHZFKYNJGBNG-XDHOZWIPSA-N
MW484.56 g/mol
LogP3.03
Rot. Bonds6

About 3-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

3-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 126102224) has the molecular formula C23H20N2O6S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 3-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID126102224
Molecular FormulaC23H20N2O6S2
Molecular Weight484.56 g/mol
Exact Mass484.08
IUPAC Name3-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)/C(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)SC2=S)c1
InChIInChI=1S/C23H20N2O6S2/c26-20(24-8-10-30-11-9-24)14-31-18-6-4-15(5-7-18)12-19-21(27)25(23(32)33-19)17-3-1-2-16(13-17)22(28)29/h1-7,12-13H,8-11,14H2,(H,28,29)/b19-12+
InChIKeyDVEHZFKYNJGBNG-XDHOZWIPSA-N
XLogP3.03
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336343
(5Z)-3-(4-ethoxyphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6023649
(5E)-3-[4-(dimethylamino)phenyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350673
3-[(5Z)-5-[[3-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 27434125
3-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 126113899
3-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 126108956
3-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2361389
(5Z)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345773
(5Z)-3-ethyl-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344344
3-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6525905
3-[3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-oxoimidazolidin-1-yl]benzoic acid
CID 10410138
(5Z)-5-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126250596

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 3-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 126102224) is 3-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)/C(=C\c3ccc(OCC(=O)N4CCOCC4)cc3)SC2=S)c1.
What is the InChIKey of 3-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is DVEHZFKYNJGBNG-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H20N2O6S2/c26-20(24-8-10-30-11-9-24)14-31-18-6-4-15(5-7-18)12-19-21(27)25(23(32)33-19)17-3-1-2-16(13-17)22(28)29/h1-7,12-13H,8-11,14H2,(H,28,29)/b19-12+.
What are the key properties of 3-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
3-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 484.56 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 126102224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).